N-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine

C14H21N3O — CID 66405125

IUPACN-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ccn(Cc2c(C)noc2C)c1
InChIInChI=1S/C14H21N3O/c1-4-6-15-8-13-5-7-17(9-13)10-14-11(2)16-18-12(14)3/h5,7,9,15H,4,6,8,10H2,1-3H3
InChIKeyRJZWVPOKHRWTST-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.64
Rot. Bonds6

About N-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine

N-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine (PubChem CID 66405125) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is N-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine
PubChem CID66405125
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC NameN-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ccn(Cc2c(C)noc2C)c1
InChIInChI=1S/C14H21N3O/c1-4-6-15-8-13-5-7-17(9-13)10-14-11(2)16-18-12(14)3/h5,7,9,15H,4,6,8,10H2,1-3H3
InChIKeyRJZWVPOKHRWTST-UHFFFAOYSA-N
XLogP2.64
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine
CID 66404611
N-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-2-amine
CID 66406189
N-[[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66405540
N-[[1-[(3,5-dimethylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66405935
N-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66404925
N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 106265022
N-[[1-[(2-chlorophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66404531
N-[[1-[(3-methylimidazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66405543
N-[[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 106865909
2-methoxy-N-[[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrol-3-yl]methyl]ethanamine
CID 66404206
N-[[1-(2,2,2-trifluoroethyl)pyrrol-3-yl]methyl]propan-1-amine
CID 66404940
N-[[1-[(3-bromophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66406962

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine (CID 66405125) is N-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine is CCCNCc1ccn(Cc2c(C)noc2C)c1.
What is the InChIKey of N-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine?
The InChIKey is RJZWVPOKHRWTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-4-6-15-8-13-5-7-17(9-13)10-14-11(2)16-18-12(14)3/h5,7,9,15H,4,6,8,10H2,1-3H3.
What are the key properties of N-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine?
N-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine has a molecular weight of 247.34 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 66405125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).